4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C32H34N8O3 — CID 46236622

IUPAC4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C32H34N8O3/c1-2-40-21-27(29(38-40)22-8-10-24(11-9-22)36-32(42)35-23-6-4-3-5-7-23)25-12-13-33-30-26(25)20-28(37-30)31(41)34-14-15-39-16-18-43-19-17-39/h3-13,20-21H,2,14-19H2,1H3,(H,33,37)(H,34,41)(H2,35,36,42)
InChIKeyYIHZVWLMRQCELC-UHFFFAOYSA-N
MW578.68 g/mol
LogP4.82
Rot. Bonds9

About 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 46236622) has the molecular formula C32H34N8O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID46236622
Molecular FormulaC32H34N8O3
Molecular Weight578.68 g/mol
Exact Mass578.28
IUPAC Name4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C32H34N8O3/c1-2-40-21-27(29(38-40)22-8-10-24(11-9-22)36-32(42)35-23-6-4-3-5-7-23)25-12-13-33-30-26(25)20-28(37-30)31(41)34-14-15-39-16-18-43-19-17-39/h3-13,20-21H,2,14-19H2,1H3,(H,33,37)(H,34,41)(H2,35,36,42)
InChIKeyYIHZVWLMRQCELC-UHFFFAOYSA-N
XLogP4.82
TPSA129.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 46236622) is 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2ccnc3[nH]c(C(=O)NCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is YIHZVWLMRQCELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O3/c1-2-40-21-27(29(38-40)22-8-10-24(11-9-22)36-32(42)35-23-6-4-3-5-7-23)25-12-13-33-30-26(25)20-28(37-30)31(41)34-14-15-39-16-18-43-19-17-39/h3-13,20-21H,2,14-19H2,1H3,(H,33,37)(H,34,41)(H2,35,36,42).
What are the key properties of 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46236622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).